Simple molecular energy estimation with the Azure Quantum service

This sample demonstrates how to use Q#, Python and the Azure Quantum service together to estimate the ground state of a molecule, implemented as two Jupyter notebooks. Parts of this sample were shown in Azure Quantum's Microsoft Build 2021 session Develop and Run Quantum Algorithms on Today’s Systems with Azure Quantum.

Running the sample

To run the sample, first make sure to install all prerequisites and start a Jupyter notebook with the following command:

jupyter notebook

Open the notebooks (QuantumPhaseEstimation/Molecule.ipynb or Hamiltonian/Approximate Energy using Jordan-Wigner transformation.ipynb) and execute the cells (shift + enter) to run the sample.

To run the second notebook, make sure to first create an Azure subscription and Azure Quantum workspace. Learn more about this here: Introduction to Azure Quantum (preview).

Manifest

• QuantumPhaseEstimation/GetEnergyQPE.qs: Quantum Phase Estimation program.

• QuantumPhaseEstimation/GetEnergyVQE.qs: Varational Quantum Eigensolver program.

• QuantumPhaseEstimation/Molecule.csproj: Q# project file for this sample.

• QuantumPhaseEstimation/Molecule.ipynb: Jupyter notebook that runs simulation and resoure estimation for the above.

• Hamiltonian/GetHamiltonianTerm.qs: Program that estimates the energy for a single Hamiltonian term.

• Hamiltonian/Hamiltonian.csproj: Q# project file for this sample.

• Hamiltonian/Approximate Energy using Jordan-Wigner transformation.ipynb: Jupyter notebook that runs program on Azure Quantum via IonQ simulator and QPU.

• data/broombridge/caffeine.yaml: Broombridge file for caffeine molecule

• data/broombridge/HHO.yaml: Broombridge file for HHO molecule

• data/broombridge/hydrogen_0.2.yaml: Broombridge file for hydrogen molecule

• data/broombridge/pyridine.yaml: Broombridge file for pyridine molecule

• data/xyz/bcarotine.xyz: XYZ (molecular geometry) file for bcarotine molecule

• data/xyz/c2h410.xyz: XYZ (molecular geometry) file for methane molecule

• data/xyz/caffeine.xyz: XYZ (molecular geometry) file for caffeine molecule

• data/xyz/femoco.xyz: XYZ (molecular geometry) file for femoco molecule

• data/xyz/h2.xyz: XYZ (molecular geometry) file for hydrogen molecule

• data/xyz/Pb3O4_vib.xyz: XYZ (molecular geometry) file for Pb3O4 molecule

• data/xyz/pyridine.xyz: XYZ (molecular geometry) file for pyridine molecule